9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2,6-dimethyl-8-pyridin-3-ylpurine;sulfane

C26H29FN6OS — CID 159694423

IUPAC9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2,6-dimethyl-8-pyridin-3-ylpurine;sulfane
SMILESCc1nc(C)c2nc(-c3cccnc3)n(Cc3ccc(O[C@@H]4CN5CCC4CC5)cc3F)c2n1.S
InChIInChI=1S/C26H27FN6O.H2S/c1-16-24-26(30-17(2)29-16)33(25(31-24)19-4-3-9-28-13-19)14-20-5-6-21(12-22(20)27)34-23-15-32-10-7-18(23)8-11-32;/h3-6,9,12-13,18,23H,7-8,10-11,14-15H2,1-2H3;1H2/t23-;/m1./s1
InChIKeyMWVFOWYZNQTDEU-GNAFDRTKSA-N
MW492.62 g/mol
LogP4.28
Rot. Bonds5

About 9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2,6-dimethyl-8-pyridin-3-ylpurine;sulfane

9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2,6-dimethyl-8-pyridin-3-ylpurine;sulfane (PubChem CID 159694423) has the molecular formula C26H29FN6OS and a molecular weight of 492.62 g/mol. Its IUPAC name is 9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2,6-dimethyl-8-pyridin-3-ylpurine;sulfane.

Molecular Properties

Compound Name9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2,6-dimethyl-8-pyridin-3-ylpurine;sulfane
PubChem CID159694423
Molecular FormulaC26H29FN6OS
Molecular Weight492.62 g/mol
Exact Mass492.21
IUPAC Name9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2,6-dimethyl-8-pyridin-3-ylpurine;sulfane
SMILESCc1nc(C)c2nc(-c3cccnc3)n(Cc3ccc(O[C@@H]4CN5CCC4CC5)cc3F)c2n1.S
InChIInChI=1S/C26H27FN6O.H2S/c1-16-24-26(30-17(2)29-16)33(25(31-24)19-4-3-9-28-13-19)14-20-5-6-21(12-22(20)27)34-23-15-32-10-7-18(23)8-11-32;/h3-6,9,12-13,18,23H,7-8,10-11,14-15H2,1-2H3;1H2/t23-;/m1./s1
InChIKeyMWVFOWYZNQTDEU-GNAFDRTKSA-N
XLogP4.28
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2,6-dimethyl-8-pyridin-3-ylpurine;sulfane with MolForge

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Related Compounds

5-[9-[[4-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-2-carboxamide
CID 155818258
3-[9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-2-fluorophenyl]methyl]-2,6-dimethylpurin-8-yl]benzonitrile
CID 149014806
9-[[4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine
CID 138701047
9-[[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine
CID 138700961
9-[[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine
CID 138676712
9-[[4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorophenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine
CID 138701101
5-[9-[[4-(10-azatricyclo[5.2.1.03,5]dec-4-en-3-yloxy)-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-3-carbonitrile
CID 166713790
tert-butyl (1R,5S)-3-[4-[[8-(5-cyano-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]-3-fluorophenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 145389900
9-[[2-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine
CID 138676810
9-[[4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-2-isocyanophenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurine
CID 158926946
[4-[[8-(5-bromo-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]-3-fluorophenyl] methanesulfonate
CID 138701058
ethane;3-(4-methylphenoxy)-1-azabicyclo[2.2.2]octane
CID 143919466

Frequently Asked Questions

What is the IUPAC name of 9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2,6-dimethyl-8-pyridin-3-ylpurine;sulfane?
The IUPAC name of 9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2,6-dimethyl-8-pyridin-3-ylpurine;sulfane (CID 159694423) is 9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2,6-dimethyl-8-pyridin-3-ylpurine;sulfane.
What is the SMILES notation for 9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2,6-dimethyl-8-pyridin-3-ylpurine;sulfane?
The canonical SMILES for 9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2,6-dimethyl-8-pyridin-3-ylpurine;sulfane is Cc1nc(C)c2nc(-c3cccnc3)n(Cc3ccc(O[C@@H]4CN5CCC4CC5)cc3F)c2n1.S.
What is the InChIKey of 9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2,6-dimethyl-8-pyridin-3-ylpurine;sulfane?
The InChIKey is MWVFOWYZNQTDEU-GNAFDRTKSA-N. The full InChI is InChI=1S/C26H27FN6O.H2S/c1-16-24-26(30-17(2)29-16)33(25(31-24)19-4-3-9-28-13-19)14-20-5-6-21(12-22(20)27)34-23-15-32-10-7-18(23)8-11-32;/h3-6,9,12-13,18,23H,7-8,10-11,14-15H2,1-2H3;1H2/t23-;/m1./s1.
What are the key properties of 9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2,6-dimethyl-8-pyridin-3-ylpurine;sulfane?
9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2,6-dimethyl-8-pyridin-3-ylpurine;sulfane has a molecular weight of 492.62 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2,6-dimethyl-8-pyridin-3-ylpurine;sulfane is sourced from PubChem (CID 159694423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).